N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

C25H28Cl2N6O — CID 25261124

IUPACN-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(-c2ccccc2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C25H28Cl2N6O/c1-28-24-30-22(16-6-4-3-5-7-16)31-25(32-24)33(2)20-12-9-17(10-13-20)23(34)29-15-18-8-11-19(26)14-21(18)27/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3,(H,29,34)(H,28,30,31,32)
InChIKeyFLTBMZRAZVTSHI-UHFFFAOYSA-N
MW499.45 g/mol
LogP5.20
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25261124) has the molecular formula C25H28Cl2N6O and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25261124
Molecular FormulaC25H28Cl2N6O
Molecular Weight499.45 g/mol
Exact Mass498.17
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(-c2ccccc2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C25H28Cl2N6O/c1-28-24-30-22(16-6-4-3-5-7-16)31-25(32-24)33(2)20-12-9-17(10-13-20)23(34)29-15-18-8-11-19(26)14-21(18)27/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3,(H,29,34)(H,28,30,31,32)
InChIKeyFLTBMZRAZVTSHI-UHFFFAOYSA-N
XLogP5.20
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25261124) is N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(-c2ccccc2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)n1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is FLTBMZRAZVTSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O/c1-28-24-30-22(16-6-4-3-5-7-16)31-25(32-24)33(2)20-12-9-17(10-13-20)23(34)29-15-18-8-11-19(26)14-21(18)27/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3,(H,29,34)(H,28,30,31,32).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 499.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25261124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).